2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one

C20H15N3O3S2 — CID 3432805

IUPAC2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1Cc1cccs1
InChIInChI=1S/C20H15N3O3S2/c24-19-17-8-1-2-9-18(17)21-20(22(19)12-16-7-4-10-27-16)28-13-14-5-3-6-15(11-14)23(25)26/h1-11H,12-13H2
InChIKeyOEDHZBGNEFUSOX-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.71
Rot. Bonds6

About 2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one

2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one (PubChem CID 3432805) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
PubChem CID3432805
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1Cc1cccs1
InChIInChI=1S/C20H15N3O3S2/c24-19-17-8-1-2-9-18(17)21-20(22(19)12-16-7-4-10-27-16)28-13-14-5-3-6-15(11-14)23(25)26/h1-11H,12-13H2
InChIKeyOEDHZBGNEFUSOX-UHFFFAOYSA-N
XLogP4.71
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-nitrophenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41176704
2-benzylsulfanyl-6-bromo-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 153124526
3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 4526258
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide
CID 46370248
N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide
CID 3656403
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 4047417
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23823008
6-chloro-2-[(3-nitrophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2487874
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5096014

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one (CID 3432805) is 2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1Cc1cccs1.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The InChIKey is OEDHZBGNEFUSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c24-19-17-8-1-2-9-18(17)21-20(22(19)12-16-7-4-10-27-16)28-13-14-5-3-6-15(11-14)23(25)26/h1-11H,12-13H2.
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one has a molecular weight of 409.49 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 3432805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).